Combustion of n-C3–C6 linear alcohols: An experimental and kinetic modeling study. Part I: Reaction classes, rate rules, model lumping, and validation
Somers, K. P.
Curran, Henry J.
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Pelucchi, M., Namysl, S., Ranzi, E., Rodriguez, A., Rizzo, C., Somers, K. P., Zhang, Y., Herbinet, O., Curran, H. J., Battin-Leclerc, F., Faravelli, T. (2020). Combustion of n-C3–C6 Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation. Energy & Fuels, 34(11), 14688-14707. doi:10.1021/acs.energyfuels.0c02251
This work (and the companion paper, Part II) presents new experimental data for the combustion of n-C3–C6 alcohols (n-propanol, n-butanol, n-pentanol, n-hexanol) and a lumped kinetic model to describe their pyrolysis and oxidation. The kinetic subsets for alcohol pyrolysis and oxidation from the CRECK kinetic model have been systematically updated to describe the pyrolysis and high- and low-temperature oxidation of this series of fuels. Using the reaction class approach, the reference kinetic parameters have been determined based on experimental, theoretical, and kinetic modeling studies previously reported in the literature, providing a consistent set of rate rules that allow easy extension and good predictive capability. The modeling approach is based on the assumption of an alkane-like and alcohol-specific moiety for the alcohol fuel molecules. A thorough review and discussion of the information available in the literature supports the selection of the kinetic parameters that are then applied to the n-C3–C6 alcohol series and extended for further proof to describe n-octanol oxidation. Because of space limitations, the large amount of information, and the comprehensive character of this study, the manuscript has been divided into two parts. Part I describes the kinetic model as well as the lumping techniques and provides a synoptic synthesis of its wide range validation made possible also by newly obtained experimental data. These include speciation measurements performed in a jet-stirred reactor (p = 107 kPa, T = 550–1100 K, φ = 0.5, 1.0, 2.0) for n-butanol, n-pentanol, and n-hexanol and ignition delay times of ethanol, n-propanol, n-butanol, n-pentanol/air mixtures measured in a rapid compression machine at φ = 1.0, p = 10 and 30 bar, and T = 704–935 K. These data are presented and discussed in detail in Part II, together with detailed comparisons with model predictions and a deep kinetic discussion. This work provides new experimental targets that are useful for kinetic model development and validation (Part II), as well as an extensively validated kinetic model (Part I), which also contains subsets of other reference components for real fuels, thus allowing the assessment of combustion properties of new sustainable fuels and fuel mixtures.